Hydrogen gas on carbon-doped boron nitride nanoribbon performance analysis

Abstract

The variety of physical and electrical properties of electronics devices utilising advanced material can be seen from the energy band structure. This paper investigates Carbon-doped Boron Nitride Nanoribbon (BC2NNR) energy band structure through computational simulation. This is to see how the energy band gap of BC2NNR varies when the width, n is changing. Subsequently, hydrogen gas is attached at three different positions on BC2NNR and the shifting of the sub-bands is observed in the energy band structure. For both pristine BC2NNR, and hydrogen-BC2NNR cases, the density of state (DOS), as well adsorption energy and charge transfer are evaluated to study the sensing performances. From the simulation, a notable reduction in the energy band gap by over 50% is found for pristine BC2NNR with width, n=4 compared to BNNR. The three different positions of hydrogen show significant changes in the charge transfer and infinitesimal changes in the adsorption energy, indicating there is no favourable binding site for H2 gas on BC2NNR. The result presented here provides compelling evidence for using BC2NNR for gas sensing applications.